1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine

C21H25N5O — CID 111954635

IUPAC1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1)NCc1ccnn1C
InChIInChI=1S/C21H25N5O/c1-3-22-21(24-16-18-13-14-25-26(18)2)23-15-17-9-7-8-12-20(17)27-19-10-5-4-6-11-19/h4-14H,3,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyVSAUKTCQQAWVNZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.47
Rot. Bonds7

About 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine

1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine (PubChem CID 111954635) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
PubChem CID111954635
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1)NCc1ccnn1C
InChIInChI=1S/C21H25N5O/c1-3-22-21(24-16-18-13-14-25-26(18)2)23-15-17-9-7-8-12-20(17)27-19-10-5-4-6-11-19/h4-14H,3,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyVSAUKTCQQAWVNZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110926160
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954024
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111954383
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111955259
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955974
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955864
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine (CID 111954635) is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1Oc1ccccc1)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine?
The InChIKey is VSAUKTCQQAWVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-22-21(24-16-18-13-14-25-26(18)2)23-15-17-9-7-8-12-20(17)27-19-10-5-4-6-11-19/h4-14H,3,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine?
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine has a molecular weight of 363.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111954635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).